6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 527108
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H24N4O4/c24-11-14-10-23(9-13(14)8-22-5-1-2-6-22)19(27)12-3-4-15-16(7-12)21-18(26)17(25)20-15/h3-4,7,13-14,24H,1-2,5-6,8-11H2,(H,20,25)(H,21,26)/t13-,14-/m1/s1
• InChIKey: XKKCLPZEUIOUDC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.12562
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9715643
• LogD (pH = 7.4): -2.6215785
• Log P: -0.9768791
• 摩尔折射率: 103.2188 cm^3
• 极化性: 37.67528 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.88
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4